Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_S1
Best Complexes choosen after comparative docking [pKd > 3] : 1 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C2_S1
Complex: ADP_B_5(2G5I) / Model_6(2G5I/B) = [4.2]	Download	1204.64	11.39	MAEAQKLKLIDGWEVVIGIEIHTQLATNSKIFSGSSTEFGQDPNTQASLVDLAMPGVLPVLNEKVVELAIRFGLGIDAYIDQASVFARKNYFYPDSPKGYQISQMDNPIVGLGHIDIQLEDGTTKRIGVTRAHLEEDAGKSVHDQFEGMSGIDLNRAGTPLLEIVSEPDMRSVEEAIAYIKAIHTLVRWLGISDGNMAEGSFRADCNVSLRRPGQPFGTRCELKNLNSFRFIEQAINVEIERQMEILEWGGEIDQETRLFDPNKMETRSMRSKEEANDYRYFPDPDLLPVIIPDEQIEAIKATMPELPAARRARFIADFGVTEYDAHVLTLSREMADFYEAVVAAAGGAKQGKIAANWVMGEFSGALNKAGLELTDSPVSAEQLGGMIARIVDNTISGKIAKQVFGFMWESEGKSADDIIAEKGLKQETDTGAIEAIIKEVLAANEKMVEEYKSGKEKAFNGLVGQVMKASKGKANPAQVNELMKKLIG
Consensus [pKd Mean = 4.20]	-	1204 (s=0)	11 (s=0)	MAEAQKLKLIDGWEVVIGIEIHTQLATNSKIFSGSSTEFGQDPNTQASLVDLAMPGVLPVLNEKVVELAIRFGLGIDAYIDQASVFARKNYFYPDSPKGYQISQMDNPIVGLGHIDIQLEDGTTKRIGVTRAHLEEDAGKSVHDQFEGMSGIDLNRAGTPLLEIVSEPDMRSVEEAIAYIKAIHTLVRWLGISDGNMAEGSFRADCNVSLRRPGQPFGTRCELKNLNSFRFIEQAINVEIERQMEILEWGGEIDQETRLFDPNKMETRSMRSKEEANDYRYFPDPDLLPVIIPDEQIEAIKATMPELPAARRARFIADFGVTEYDAHVLTLSREMADFYEAVVAAAGGAKQGKIAANWVMGEFSGALNKAGLELTDSPVSAEQLGGMIARIVDNTISGKIAKQVFGFMWESEGKSADDIIAEKGLKQETDTGAIEAIIKEVLAANEKMVEEYKSGKEKAFNGLVGQVMKASKGKANPAQVNELMKKLIG

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
VAL	15	CA	2	1	1[N], 1[C],
VAL	15	CG1	1	1	1[C],
VAL	15	C	4	1	2[C], 2[N],
VAL	15	O	3	1	1[C], 2[N],
VAL	16	O	12	1	5[N], 6[C], 1[O],
VAL	16	N	7	1	3[N], 4[C],
VAL	16	CA	8	1	4[N], 4[C],
VAL	16	CG1	13	1	5[N], 1[O], 7[C],
VAL	16	C	12	1	6[C], 1[O], 5[N],
VAL	16	CB	11	1	6[C], 5[N],
VAL	16	CG2	7	1	4[C], 3[N],
ILE	17	CG2	7	1	3[N], 4[C],
ILE	17	CG1	4	1	2[C], 2[N],
ILE	17	N	14	1	2[O], 7[C], 5[N],
ILE	17	CD1	2	1	1[C], 1[N],
ILE	17	CA	17	1	5[N], 9[C], 3[O],
ILE	17	O	13	1	3[N], 3[O], 7[C],
ILE	17	CB	9	1	3[N], 1[O], 5[C],
ILE	17	C	16	1	9[C], 3[O], 4[N],
GLY	18	O	17	1	9[C], 5[O], 3[N],
GLY	18	CA	17	1	3[O], 10[C], 4[N],
GLY	18	N	18	1	5[N], 10[C], 3[O],
GLY	18	C	16	1	9[C], 4[O], 3[N],
ILE	19	CB	2	1	1[O], 1[C],
ILE	19	CA	9	1	5[C], 3[O], 1[N],
ILE	19	C	9	1	5[C], 4[O],
ILE	19	CG1	1	1	1[O],
ILE	19	O	10	1	5[C], 5[O],
ILE	19	N	12	1	2[N], 3[O], 7[C],
ILE	19	CG2	1	1	1[O],
GLU	20	CA	10	1	5[O], 4[C], 1[P],
GLU	20	CG	15	1	5[C], 8[O], 2[P],
GLU	20	N	8	1	5[C], 3[O],
GLU	20	OE1	17	1	2[P], 9[O], 5[C], 1[N],
GLU	20	C	3	1	2[O], 1[C],
GLU	20	OE2	13	1	3[C], 8[O], 2[P],
GLU	20	CB	14	1	7[O], 5[C], 2[P],
GLU	20	CD	16	1	2[P], 5[C], 9[O],
GLU	20	O	1	1	1[O],
ILE	21	N	1	1	1[O],
HIS	22	CE1	3	1	1[P], 2[O],
HIS	22	ND1	1	1	1[O],
HIS	22	NE2	1	1	1[O],
LYS	89	CE	3	1	2[O], 1[P],
LYS	89	NZ	4	1	3[O], 1[P],
LYS	89	CD	1	1	1[O],
GLY	128	O	2	1	2[O],
VAL	129	CG1	1	1	1[O],
VAL	129	CA	1	1	1[O],
VAL	129	C	1	1	1[O],
THR	130	CB	5	1	3[O], 2[C],
THR	130	CG2	9	1	4[O], 5[C],
THR	130	N	3	1	1[C], 2[O],
THR	130	OG1	6	1	2[C], 4[O],
THR	130	CA	3	1	2[O], 1[C],
ARG	131	CD	7	1	1[C], 5[O], 1[P],
ARG	131	CG	3	1	1[C], 2[O],
ARG	131	NE	2	1	2[O],
ARG	131	N	1	1	1[O],
HIS	133	CE1	1	1	1[O],
HIS	133	ND1	1	1	1[O],
HIS	133	NE2	1	1	1[O],
GLU	135	OE1	1	1	1[O],
GLU	163	CG	3	1	2[O], 1[P],
GLU	163	OE1	8	1	5[O], 1[C], 2[P],
GLU	163	OE2	5	1	1[P], 4[O],
GLU	163	CB	1	1	1[O],
GLU	163	CD	5	1	4[O], 1[P],
ILE	164	C	2	1	1[C], 1[O],
ILE	164	O	2	1	1[O], 1[C],
VAL	165	N	4	1	2[C], 2[O],
VAL	165	CG2	15	1	4[C], 9[O], 2[P],
VAL	165	O	5	1	3[C], 2[O],
VAL	165	CG1	19	1	2[P], 10[O], 6[C], 1[N],
VAL	165	C	10	1	5[C], 5[O],
VAL	165	CB	15	1	2[P], 8[O], 5[C],
VAL	165	CA	13	1	1[P], 5[C], 7[O],
SER	166	O	13	1	2[N], 4[O], 7[C],
SER	166	C	10	1	5[C], 4[O], 1[N],
SER	166	CB	7	1	3[O], 4[C],
SER	166	N	9	1	5[C], 4[O],
SER	166	OG	10	1	3[O], 5[C], 2[N],
SER	166	CA	7	1	3[O], 4[C],
GLU	167	CB	5	1	3[C], 2[O],
GLU	167	OE1	4	1	2[C], 2[O],
GLU	167	OE2	5	1	2[O], 3[C],
GLU	167	CD	4	1	2[O], 2[C],
GLU	167	CA	9	1	1[N], 5[C], 3[O],
GLU	167	C	12	1	2[N], 3[O], 7[C],
GLU	167	CG	4	1	2[O], 2[C],
GLU	167	N	8	1	1[N], 4[C], 3[O],
GLU	167	O	11	1	2[N], 3[O], 6[C],
PRO	168	CA	16	1	3[O], 9[C], 4[N],
PRO	168	CG	17	1	9[C], 3[O], 5[N],
PRO	168	C	14	1	3[N], 8[C], 3[O],
PRO	168	CB	19	1	4[O], 10[C], 5[N],
PRO	168	O	11	1	3[N], 2[O], 6[C],
PRO	168	N	17	1	9[C], 4[O], 4[N],
PRO	168	CD	18	1	4[O], 10[C], 4[N],
ASP	169	CG	1	1	1[O],
ASP	169	OD2	1	1	1[O],
ASP	169	N	8	1	4[C], 2[O], 2[N],
ASP	169	CA	1	1	1[O],
MET	170	O	3	1	2[N], 1[C],
MET	170	CE	1	1	1[O],
ARG	171	CZ	1	1	1[C],
ASP	205	CA	1	1	1[O],
ASP	205	OD2	4	1	1[P], 3[O],
ASP	205	O	7	1	3[O], 4[C],
ASP	205	C	4	1	2[C], 2[O],
ASP	205	CB	6	1	3[O], 2[C], 1[P],
ASP	205	CG	1	1	1[O],
CYS	206	CB	1	1	1[O],
CYS	206	C	11	1	2[N], 6[C], 3[O],
CYS	206	N	2	1	1[O], 1[C],
CYS	206	O	9	1	2[N], 2[O], 5[C],
CYS	206	CA	5	1	1[N], 2[O], 2[C],
ASN	207	N	17	1	3[O], 10[C], 4[N],
ASN	207	CA	20	1	10[C], 5[O], 5[N],
ASN	207	ND2	26	1	4[N], 10[C], 10[O], 2[P],
ASN	207	CG	27	1	10[O], 10[C], 2[P], 5[N],
ASN	207	CB	24	1	5[N], 10[C], 7[O], 2[P],
ASN	207	OD1	27	1	5[N], 2[P], 10[C], 10[O],
ASN	207	O	18	1	3[O], 10[C], 5[N],
ASN	207	C	18	1	5[N], 10[C], 3[O],
VAL	208	N	13	1	5[N], 1[O], 7[C],
VAL	208	CG1	3	1	2[N], 1[C],
VAL	208	C	12	1	1[O], 6[C], 5[N],
VAL	208	CB	5	1	2[N], 3[C],
VAL	208	O	11	1	5[C], 1[O], 5[N],
VAL	208	CA	11	1	5[N], 1[O], 5[C],
VAL	208	CG2	3	1	2[N], 1[C],
SER	209	O	7	1	3[N], 4[C],
SER	209	C	7	1	3[N], 4[C],
SER	209	CA	8	1	4[N], 4[C],
SER	209	OG	11	1	6[C], 5[N],
SER	209	CB	10	1	5[N], 5[C],
SER	209	N	9	1	4[C], 5[N],
LEU	210	O	2	1	2[N],
LEU	210	C	2	1	2[N],
LEU	210	N	4	1	2[C], 2[N],
LEU	210	CD1	1	1	1[N],
LEU	210	CA	4	1	2[N], 2[C],
ARG	211	CB	2	1	2[N],
ARG	211	N	2	1	2[N],
PRO	216	O	1	1	1[N],
PRO	216	C	2	1	1[N], 1[C],
PHE	217	CD1	10	1	5[N], 5[C],
PHE	217	C	8	1	4[N], 4[C],
PHE	217	CE1	10	1	5[N], 5[C],
PHE	217	CZ	13	1	7[C], 1[O], 5[N],
PHE	217	CB	10	1	5[C], 5[N],
PHE	217	CA	8	1	4[C], 4[N],
PHE	217	O	5	1	3[N], 2[C],
PHE	217	CG	12	1	1[O], 6[C], 5[N],
PHE	217	N	5	1	3[N], 2[C],
PHE	217	CE2	13	1	5[N], 7[C], 1[O],
PHE	217	CD2	13	1	5[N], 1[O], 7[C],
GLY	218	CA	7	1	4[N], 3[C],
GLY	218	N	8	1	4[N], 4[C],
GLY	218	C	8	1	4[N], 4[C],
GLY	218	O	10	1	5[C], 5[N],
THR	219	CB	4	1	2[C], 2[N],
THR	219	CG2	2	1	1[N], 1[C],
THR	219	O	8	1	4[C], 4[N],
THR	219	N	8	1	4[C], 4[N],
THR	219	OG1	3	1	1[C], 2[N],
THR	219	CA	8	1	4[C], 4[N],
THR	219	C	10	1	5[N], 5[C],
ARG	220	CG	20	1	10[C], 4[O], 1[P], 5[N],
ARG	220	NE	27	1	2[P], 10[O], 10[C], 5[N],
ARG	220	O	10	1	5[C], 5[N],
ARG	220	CA	12	1	5[N], 1[O], 6[C],
ARG	220	N	11	1	5[N], 6[C],
ARG	220	CB	18	1	5[N], 3[O], 10[C],
ARG	220	CZ	25	1	5[N], 10[C], 8[O], 2[P],
ARG	220	C	11	1	1[O], 5[C], 5[N],
ARG	220	CD	26	1	5[N], 2[P], 9[O], 10[C],
CYS	221	C	3	1	1[C], 2[N],
CYS	221	O	1	1	1[C],
CYS	221	N	11	1	5[N], 1[O], 5[C],
CYS	221	CA	5	1	2[N], 3[C],
GLU	222	OE2	7	1	5[O], 1[C], 1[P],
GLU	222	CG	8	1	5[O], 2[C], 1[P],
GLU	222	CD	10	1	2[C], 6[O], 2[P],
GLU	222	CA	4	1	1[C], 3[O],
GLU	222	OE1	11	1	2[P], 2[C], 7[O],
GLU	222	N	1	1	1[O],
GLU	222	CB	6	1	1[P], 4[O], 1[C],
LYS	224	CE	2	1	2[O],
GLN	243	OE1	1	1	1[N],
GLN	243	NE2	1	1	1[N],
GLN	255	NE2	6	1	2[N], 2[C], 2[O],
GLN	255	OE1	3	1	1[O], 2[N],
GLN	255	CD	1	1	1[O],
LYS	273	NZ	3	1	2[O], 1[P],
LYS	273	CE	2	1	2[O],
LYS	273	CD	1	1	1[O],
ASN	277	CB	1	1	1[O],
TYR	279	CD2	2	1	2[O],
TYR	279	CZ	2	1	2[O],
TYR	279	CE2	3	1	2[O], 1[P],
TYR	281	CE2	1	1	1[O],
TYR	281	CZ	1	1	1[O],
Total = 204


Binding Site Information :		Doc...
Information extracted from the bests complexes created by comparative docking.